3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 43 0 1 0 0 0 0 0999 V2000
-0.2071 3.5381 -0.1754 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-3.0738 2.3634 -0.9416 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.3444 2.3112 0.7169 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2324 -0.5794 -0.7190 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0524 -1.9161 1.0469 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9555 -0.5524 -0.7747 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7178 -0.2981 0.0701 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5327 -0.1048 1.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4551 -1.6134 0.3007 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3191 -0.4018 -1.3986 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4491 -1.1964 0.7675 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2648 -1.8139 -0.9767 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5401 -1.0241 -2.0680 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8303 1.2075 0.6629 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9886 -0.0791 2.4601 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2406 -0.4306 0.3275 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4564 0.9395 0.2673 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0023 -0.9454 -0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5213 1.8400 -0.1143 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0123 -0.0596 -0.3954 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7727 1.3236 -0.4493 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9115 -1.3123 0.2968 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3977 -1.1958 0.1015 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4282 0.5340 0.1815 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7806 -2.4649 0.4359 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1112 -1.5741 1.1763 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0931 0.5778 -1.8335 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4592 -1.0452 -1.5975 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2111 -1.7114 1.7067 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6966 -1.9703 0.0385 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3489 -2.8753 -1.2315 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2821 -1.4255 -0.8507 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2007 -0.2421 -2.4601 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2536 -1.6627 -2.9098 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1605 0.1934 3.1253 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3666 -1.0528 2.7885 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7792 0.6637 2.6160 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1752 -2.0164 0.0311 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6298 -2.3675 0.2195 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6684 -0.9188 1.2913 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0261 -1.8578 0.9424 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
2 21 1 0 0 0 0
3 14 2 0 0 0 0
4 20 1 0 0 0 0
4 22 1 0 0 0 0
5 23 1 0 0 0 0
5 41 1 0 0 0 0
6 23 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 24 1 0 0 0 0
8 11 1 0 0 0 0
8 14 1 0 0 0 0
8 15 1 0 0 0 0
9 12 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 13 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 16 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 13 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 17 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 17 1 0 0 0 0
16 18 2 0 0 0 0
17 19 2 0 0 0 0
18 20 1 0 0 0 0
18 38 1 0 0 0 0
19 21 1 0 0 0 0
20 21 2 0 0 0 0
22 23 1 0 0 0 0
22 39 1 0 0 0 0
22 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[[(2S)-6,7-dichloro-2-cyclopentyl-2-methyl-1-oxo-3H-inden-5-yl]oxy]acetic acid
4.2 InChl
InChI=1S/C17H18Cl2O4/c1-17(10-4-2-3-5-10)7-9-6-11(23-8-12(20)21)14(18)15(19)13(9)16(17)22/h6,10H,2-5,7-8H2,1H3,(H,20,21)/t17-/m0/s1
4.3 InChlKey
RNOJGTHBMJBOSP-KRWDZBQOSA-N
4.4 Canonical SMILES
CC1(CC2=CC(=C(C(=C2C1=O)Cl)Cl)OCC(=O)O)C3CCCC3
4.5 lsomeric SMILES
C[C@]1(CC2=CC(=C(C(=C2C1=O)Cl)Cl)OCC(=O)O)C3CCCC3
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
